4E6Q
 
 | | JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 | | Descriptor: | 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2 | | Authors: | Murray, J.M. | | Deposit date: | 2012-03-15 | | Release date: | 2012-05-30 | | Last modified: | 2012-07-11 | | Method: | X-RAY DIFFRACTION (1.948 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4LF3
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4K1B
 | | Structure of PIM-1 kinase bound to N-(5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-((((3R,4R)-3-fluoropiperidin-4-yl)methyl)amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Descriptor: | N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | | Deposit date: | 2013-04-04 | | Release date: | 2013-05-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.082 Å) | | Cite: | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Bioorg.Med.Chem.Lett., 23, 2013
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1C3M
 | | CRYSTAL STRUCTURE OF HELTUBA COMPLEXED TO MAN(1-3)MAN | | Descriptor: | AGGLUTININ, alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose | | Authors: | Bourne, Y, Zamboni, V, Barre, A, Peumans, W.J, van Damme, E.J.M, Rouge, P. | | Deposit date: | 1999-07-28 | | Release date: | 2000-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Helianthus tuberosus lectin reveals a widespread scaffold for mannose-binding lectins.
Structure Fold.Des., 7, 1999
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4HBT
 | | Crystal structure of native CTX-M-15 extended-spectrum beta-lactamase | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Docquier, J.D, Benvenuti, M, Bruneau, J.M, Rossolini, G.M, Miossec, C, Black, M.T, Mangani, S. | | Deposit date: | 2012-09-28 | | Release date: | 2013-04-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural insight into potent broad-spectrum inhibition with reversible recyclization mechanism: avibactam in complex with CTX-M-15 and Pseudomonas aeruginosa AmpC beta-lactamases
Antimicrob.Agents Chemother., 57, 2013
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3TDN
 | | Computationally designed two-fold symmetric Tim-barrel protein, FLR | | Descriptor: | FLR SYMMETRIC ALPHA-BETA TIM BARREL | | Authors: | Harp, J.M, Fortenberry, C, Bowman, E, Profitt, W, Dorr, B, Mizoue, L, Meiler, J. | | Deposit date: | 2011-08-11 | | Release date: | 2011-11-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploring symmetry as an avenue to the computational design of large protein domains.
J.Am.Chem.Soc., 133, 2011
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2WA0
 | | Crystal structure of the human MAGEA4 | | Descriptor: | MELANOMA-ASSOCIATED ANTIGEN 4 | | Authors: | Roos, A.K, Cooper, C.D.O, Ugochukwu, E, W Yue, W, Berridge, G, Elkins, J.M, Pike, A.C.W, Bray, J, Filippakopoulos, P, Muniz, J, Chaikuad, A, Burgess-Brown, N, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, von Delft, F, Gileadi, O, Oppermann, U. | | Deposit date: | 2009-01-31 | | Release date: | 2009-03-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of Two Melanoma-Associated Antigens Suggest Allosteric Regulation of Effector Binding.
Plos One, 11, 2016
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4E5W
 | | JAK1 kinase (JH1 domain) in complex with compound 26 | | Descriptor: | DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1, [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone | | Authors: | Murray, J.M. | | Deposit date: | 2012-03-14 | | Release date: | 2012-05-30 | | Last modified: | 2012-07-11 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4E6D
 | | JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 | | Descriptor: | 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile, GLYCEROL, Tyrosine-protein kinase JAK2 | | Authors: | Murray, J.M. | | Deposit date: | 2012-03-15 | | Release date: | 2012-05-30 | | Last modified: | 2023-03-01 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4EZJ
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1EIS
 | | UDA UNCOMPLEXED FORM. CRYSTAL STRUCTURE OF URTICA DIOICA AGGLUTININ, A SUPERANTIGEN PRESENTED BY MHC MOLECULES OF CLASS I AND CLASS II | | Descriptor: | PROTEIN (AGGLUTININ ISOLECTIN VI/AGGLUTININ ISOLECTIN V) | | Authors: | Saul, F.A, Rovira, P, Boulot, G, Van Damme, E.J.M, Peumans, W.J, Truffa-Bachi, P, Bentley, G.A. | | Deposit date: | 2000-02-28 | | Release date: | 2000-06-21 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Crystal structure of Urtica dioica agglutinin, a superantigen presented by MHC molecules of class I and class II.
Structure Fold.Des., 8, 2000
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1ENM
 | | UDA TRISACCHARIDE COMPLEX. CRYSTAL STRUCTURE OF URTICA DIOICA AGGLUTININ, A SUPERANTIGEN PRESENTED BY MHC MOLECULES OF CLASS I AND CLASS II | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, AGGLUTININ ISOLECTIN I/AGGLUTININ ISOLECTIN V/ AGGLUTININ ISOLECTIN VI | | Authors: | Saul, F.A, Rovira, P, Boulot, G, Van Damme, E.J.M, Peumans, W.J, Truffa-Bachi, P, Bentley, G.A. | | Deposit date: | 2000-03-21 | | Release date: | 2000-06-21 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of Urtica dioica agglutinin, a superantigen presented by MHC molecules of class I and class II.
Structure Fold.Des., 8, 2000
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1EN2
 | | UDA TETRASACCHARIDE COMPLEX. CRYSTAL STRUCTURE OF URTICA DIOICA AGGLUTININ, A SUPERANTIGEN PRESENTED BY MHC MOLECULES OF CLASS I AND CLASS II | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, AGGLUTININ ISOLECTIN I/AGGLUTININ ISOLECTIN V/ AGGLUTININ ISOLECTIN VI | | Authors: | Saul, F.A, Rovira, P, Boulot, G, Van Damme, E.J.M, Peumans, W.J, Truffa-Bachi, P, Bentley, G.A. | | Deposit date: | 2000-03-20 | | Release date: | 2000-06-21 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of Urtica dioica agglutinin, a superantigen presented by MHC molecules of class I and class II.
Structure Fold.Des., 8, 2000
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4EZK
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4EZL
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2ZD9
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3TL5
 | | Discovery of GDC-0980: a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor for the Treatment of Cancer | | Descriptor: | (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Wiesmann, C. | | Deposit date: | 2011-08-29 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.788 Å) | | Cite: | Discovery of a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor (GDC-0980) for the Treatment of Cancer.
J.Med.Chem., 54, 2011
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3TT0
 | | Co-structure of Fibroblast Growth Factor Receptor 1 kinase domain with 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (BGJ398) | | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea, Basic fibroblast growth factor receptor 1, GLYCEROL, ... | | Authors: | Bussiere, D.E, Murray, J.M, Shu, W. | | Deposit date: | 2011-09-13 | | Release date: | 2012-06-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (NVP-BGJ398), a potent and selective inhibitor of the fibroblast growth factor receptor family of receptor tyrosine kinase.
J.Med.Chem., 54, 2011
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1E96
 | | Structure of the Rac/p67phox complex | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, NEUTROPHIL CYTOSOL FACTOR 2 (NCF-2) TPR DOMAIN, ... | | Authors: | Lapouge, K, Smith, S.J.M, Walker, P.A, Gamblin, S.J, Smerdon, S.J, Rittinger, K. | | Deposit date: | 2000-10-10 | | Release date: | 2000-11-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of the TPR domain of p67phox in complex with Rac.GTP.
Mol.Cell, 6, 2000
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4M1N
 | | Crystal structure of Plasmodium falciparum ubiquitin conjugating enzyme UBC9 | | Descriptor: | SODIUM ION, Ubiquitin conjugating enzyme UBC9 | | Authors: | Boucher, L.E, Reiter, K.H, Bosch, J, Matunis, J.M. | | Deposit date: | 2013-08-03 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Identification of Biochemically Distinct Properties of the Small Ubiquitin-related Modifier (SUMO) Conjugation Pathway in Plasmodium falciparum.
J.Biol.Chem., 288, 2013
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4FTH
 | | Crystal Structure of NtrC4 DNA-binding domain bound to double-stranded DNA | | Descriptor: | 5'-D(*AP*CP*TP*TP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*AP*AP*AP*TP*GP*CP*AP*T)-3', 5'-D(P*GP*AP*TP*GP*CP*AP*TP*TP*TP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*AP*A)-3', Transcriptional regulator (NtrC family) | | Authors: | Vidangos, N.K, Heideker, J, Lyubimov, A.Y, Lamers, M, Huo, Y, Pelton, J.G, Ton, J, Gralla, J.D, Kuriyan, J, Berger, J.M, Wemmer, D.E. | | Deposit date: | 2012-06-27 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.004 Å) | | Cite: | DNA Recognition by a sigma (54) Transcriptional Activator from Aquifex aeolicus.
J.Mol.Biol., 426, 2014
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1JY5
 | | RNase-related protein from Calystegia sepium | | Descriptor: | CalsepRRP | | Authors: | Rabijns, A, Verboven, C, Rouge, P, Barre, A, Van Damme, E.J.M, Peumans, W.J, De Ranter, C.J. | | Deposit date: | 2001-09-11 | | Release date: | 2002-04-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of an RNase-related protein from Calystegia sepium.
Acta Crystallogr.,Sect.D, 58, 2002
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4HLE
 | | Compound 21 (1-alkyl-substituted 1,2,4-triazoles) | | Descriptor: | 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Rouge, L, Wu, P. | | Deposit date: | 2012-10-16 | | Release date: | 2013-01-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Cis-Amide isosteric replacement in thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 23, 2013
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4HVA
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3KF7
 | | Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound | | Descriptor: | 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide, Mitogen-activated protein kinase 14 | | Authors: | Shieh, H.-S, Williams, J.M, Stegeman, R.A, Xing, L, Jerome, K.D. | | Deposit date: | 2009-10-27 | | Release date: | 2009-12-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Continued exploration of the triazolopyridine scaffold as a platform for p38 MAP kinase inhibition.
Bioorg.Med.Chem.Lett., 20, 2010
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